mirror of https://github.com/QMCPACK/qmcpack.git
nexus: unify existing structure tests
This commit is contained in:
Jaron Krogel
parent
0a5705002c
commit
66ea743342
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@ -2550,282 +2550,33 @@ def machines():
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def structure():
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# divert logging function
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nlog_divert()
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nlabel('imports')
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import numpy as np
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from generic import obj
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from structure import Structure,Crystal
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from structure import generate_structure
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from structure import read_structure
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nunit('import')
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nunit('empty_init')
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nlabel('definitions')
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def structure_same(s1,s2):
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keys = ('units','elem','pos','axes','kpoints','kweights','kaxes')
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o1 = s1.obj(keys)
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o2 = s2.obj(keys)
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return object_eq(o1,o2)
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#end def structure_same
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nunit('reference_inputs')
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def structure_diff(s1,s2):
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keys = ('units','elem','pos','axes','kpoints','kweights','kaxes')
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o1 = s1.obj(keys)
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o2 = s2.obj(keys)
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return object_diff(o1,o2,full=True)
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#end def structure_diff
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nunit('direct_init')
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nunit('generate_init')
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nlabel('empty_init')
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s1 = Structure()
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s2 = generate_structure('empty')
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nassert(object_eq(s1,s2))
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nunit('crystal_init')
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nunit('diagonal_tiling')
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nlabel('ref_inputs')
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ref_in = obj()
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ref_in.diamond_prim = obj(
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units = 'A',
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axes = [[1.785, 1.785, 0. ],
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[0. , 1.785, 1.785],
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[1.785, 0. , 1.785]],
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elem = ['C','C'],
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pos = [[0. , 0. , 0. ],
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[0.8925, 0.8925, 0.8925]],
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)
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ref_in.diamond_conv = obj(
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units = 'A',
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axes = [[3.57, 0 , 0. ],
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[0. , 3.57, 0. ],
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[0 , 0. , 3.57]],
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elem = ['C','C','C','C','C','C','C','C'],
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pos = [[0.0000, 0.0000, 0.0000],
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[0.8925, 0.8925, 0.8925],
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[0.0000, 1.7850, 1.7850],
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[0.8925, 2.6775, 2.6775],
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[1.7850, 0.0000, 1.7850],
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[2.6775, 0.8925, 2.6775],
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[1.7850, 1.7850, 0.0000],
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[2.6775, 2.6775, 0.8925]],
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)
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ref_in.wurtzite_prim = obj(
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units = 'A',
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axes = [[ 3.350, 0.00000000, 0.00],
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[-1.675, 2.90118510, 0.00],
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[ 0.000, 0.00000000, 5.22]],
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elem = ['Zn','O','Zn','O'],
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pos = [[0.00000000e+00, 0.00000000e+00, 3.26250000e+00],
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[0.00000000e+00, 0.00000000e+00, 0.00000000e+00],
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[1.67500000e+00, 9.67061701e-01, 6.52500000e-01],
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[1.67500000e+00, 9.67061701e-01, 2.61000000e+00]],
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)
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ref_in.oxygen_prim = obj(
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units = 'A',
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axes = [[ 2.70150000e+00, -1.71450000e+00, 0.00000000e+00],
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[ 2.70150000e+00, 1.71450000e+00, 0.00000000e+00],
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[-3.43801471e+00, 0.00000000e+00, 3.74799291e+00]],
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elem = ['O','O'],
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pos = [[ 0., 0., 0.575],
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[ 0., 0., -0.575]],
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)
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ref_in.CuO_prim = obj(
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units = 'A',
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axes = [[ 2.34150000e+00, -1.71100000e+00, 0.00000000e+00],
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[ 2.34150000e+00, 1.71100000e+00, 0.00000000e+00],
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[-8.49894838e-01, 0.00000000e+00, 5.05708046e+00]],
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elem = ['Cu','O','Cu','O'],
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pos = [[ 1.17075 , 0.8555 , 0. ],
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[-0.21247371, 1.430396, 1.26427011],
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[ 0.74580258, 2.5665 , 2.52854023],
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[ 1.70407887, 0.280604, 3.79281034]],
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)
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ref_in.Ca2CuO3_prim = obj(
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units = 'A',
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axes = [[ 1.885, 1.625, -6.115],
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[-1.885, 1.625, 6.115],
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[ 1.885, -1.625, 6.115]],
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elem = ['Cu','O','O','O','Ca','Ca'],
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pos = [[0.000, 0.000, 0.000],
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[1.885, 0.000, 0.000],
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[0.000, 0.000, 1.960],
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[0.000, 0.000, 10.270],
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[0.000, 0.000, 4.290],
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[0.000, 0.000, 7.940]],
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)
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ref_in.La2CuO4_prim = obj(
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units = 'A',
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axes = [[ 1.9045, 1.9045, -6.5845],
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[-1.9045, 1.9045, 6.5845],
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[ 1.9045, -1.9045, 6.5845]],
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elem = ['Cu','O','O','O','O','La','La'],
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pos = [[ 0. , 0. , 0. ],
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[ 0.95225 , 0.95225 , -3.29225 ],
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[-0.95225 , 0.95225 , 3.29225 ],
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[ 0.346619, -0.346619, 1.198379],
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[-0.346619, 0.346619, -1.198379],
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[ 0.689429, -0.689429, 2.383589],
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[-0.689429, 0.689429, -2.383589]],
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)
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ref_in.graphene_prim = obj(
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units = 'A',
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axes = [[ 2.462, 0.00000000, 0.00],
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[-1.231, 2.13215454, 0.00],
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[ 0.000, 0.00000000, 15.00]],
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elem = ['C','C'],
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pos = [[0. , 0. , 0. ],
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[1.231, 0.71071818, 0. ]],
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)
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nunit('matrix_tiling')
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nunit('rinscribe')
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nlabel('direct_init')
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ref = obj()
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for name,inputs in ref_in.iteritems():
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ref[name] = Structure(**inputs)
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#end for
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nunit('count_kshells')
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nlabel('generate_init')
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gen = obj()
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for name,inputs in ref_in.iteritems():
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gen[name] = generate_structure(**inputs)
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#end for
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nlabel('crystal_init')
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crys = obj()
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for (latt,cell),inputs in Crystal.known_crystals.iteritems():
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s = generate_structure(structure=latt,cell=cell)
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crys[latt+'_'+cell] = s
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#end for
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nlabel('check_generate_init')
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for name,s in ref.iteritems():
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nassert(structure_same(s,gen[name]))
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#end for
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nlabel('check_crystal_init')
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for name,s in ref.iteritems():
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nassert(structure_same(s,crys[name]))
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#end for
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nlabel('diagonal_tiling')
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diag_tilings = [
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(1, 1, 1),
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(1, 2, 3),
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(1, 2, 4),
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(1, 3, 1),
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(1, 3, 2),
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(1, 3, 3),
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(1, 5, 3),
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(1, 5, 5),
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(1, 5, 6),
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(2, 1, 2),
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(2, 1, 3),
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(2, 2, 2),
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(2, 3, 1),
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(2, 3, 2),
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(2, 3, 3),
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(2, 4, 4),
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(2, 5, 1),
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(2, 5, 2),
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(2, 5, 3),
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(3, 1, 1),
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(3, 1, 2),
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(3, 1, 3),
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(3, 2, 1),
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(3, 2, 3),
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(3, 3, 6),
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(4, 6, 4),
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(5, 5, 1),
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(5, 5, 5),
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(6, 2, 6),
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(6, 3, 1),
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(6, 3, 6),
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(6, 4, 6),
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(6, 6, 4),
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]
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for name,s in ref.iteritems():
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for tvec in diag_tilings:
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st = s.tile(tvec)
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st.check_tiling()
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#end for
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#end for
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nlabel('matrix_tiling')
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matrix_tilings = [
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(-3,-2, 0,-2,-2,-3, 3, 2,-1),
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(-3,-1, 3, 0, 1, 1,-3, 3,-3),
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(-3, 0,-2,-3, 0, 3, 2,-3, 0),
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(-3, 1, 0,-3, 3,-3, 0,-2, 1),
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(-2,-1, 2, 3,-3,-3,-2, 2,-2),
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(-2, 0, 3,-2, 1,-1,-3, 0, 1),
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(-2, 1,-3,-3, 0, 3, 2, 0, 3),
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(-2, 2,-3,-1, 0, 1,-1,-2, 3),
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(-1, 3, 2,-3, 2,-2, 3,-3,-1),
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(-1, 3, 3,-3, 3, 0,-3,-1, 1),
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( 0,-1,-2, 2, 3, 1, 3,-2, 0),
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( 0, 1, 3,-2, 3, 1, 2, 1, 2),
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( 0, 3,-1,-1,-1, 2, 2, 3, 2),
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( 1,-3,-3,-3, 3, 0,-2, 2,-2),
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( 1,-2, 2, 1, 1, 1, 3, 2,-1),
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( 1, 0, 1,-3, 2, 1, 1, 2,-2),
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( 1, 2, 1,-2, 1,-1,-2, 3, 2),
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( 1, 2, 1, 2, 1,-1, 3, 2, 2),
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( 1, 2, 2,-2, 1, 0, 1, 0,-1),
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( 1, 2, 2, 1, 0, 1,-3, 0,-2),
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( 1, 3,-1, 0, 1,-2, 1, 0, 2),
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( 1, 3, 0,-1, 0,-3, 2, 0, 2),
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( 1, 3, 0, 0,-2,-2,-1,-1, 1),
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( 1, 3, 1,-3, 2, 0, 0, 0, 2),
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( 2,-3, 0, 2, 2,-3,-1,-2, 0),
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( 2,-2, 1, 3, 3,-2,-2, 1,-3),
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( 2,-1, 2,-1, 0,-3, 2, 0, 1),
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( 2,-1, 2, 0,-2, 0,-2, 0, 0),
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( 2,-1, 3, 2, 1, 2, 1,-1,-3),
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( 2, 1, 2, 0,-3,-2,-2,-3,-1),
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( 2, 2, 1,-3,-2,-3, 2,-1,-2),
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( 2, 3,-3, 1, 3, 1, 2,-2,-1),
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( 3,-3, 0, 1,-2, 3, 2, 1, 1),
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( 3,-2, 3, 3,-3,-3, 0, 0,-1),
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( 3,-1, 2,-3, 2,-2, 3, 2,-1),
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( 3, 0,-3, 0, 2,-1, 3,-2,-1),
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( 3, 0, 2, 3,-2,-3,-3,-2, 1),
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( 3, 1, 1,-2,-1,-3, 3, 1, 0),
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( 3, 2,-3,-2, 2, 1, 1, 0,-1),
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( 3, 2,-2,-1,-3,-1, 3, 3, 2),
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( 3, 2, 3,-1, 2, 2, 0,-1, 0),
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( 3, 3,-1, 0,-3, 2,-3,-1, 0),
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( 3, 3, 1,-3,-2,-3, 2,-3, 3),
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( 3, 3, 1, 1,-2, 2, 2,-2, 0),
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]
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#for name in sorted(ref.keys()):
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for name in ['diamond_prim']:
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s = ref[name]
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npass = 0
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for tmat in matrix_tilings:
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tmat = np.array(tmat,dtype=int)
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tmat.shape = 3,3
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st = s.tile(tmat)
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st.check_tiling()
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#end for
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#end for
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# call all unit tests
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nunit_all()
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# restore logging function
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nlog_restore()
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#end def structure
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def physical_system():
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# call all unit tests
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nunit_all()
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#end def physical_system
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@ -1,7 +1,343 @@
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#!/env/bin/python
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import numpy as np
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from testing import value_eq
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from testing import value_eq,object_eq,object_diff
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reference_inputs = dict()
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reference_structures = dict()
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generated_structures = dict()
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crystal_structures = dict()
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def structure_same(s1,s2):
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keys = ('units','elem','pos','axes','kpoints','kweights','kaxes')
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o1 = s1.obj(keys)
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o2 = s2.obj(keys)
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return object_eq(o1,o2)
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#end def structure_same
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def structure_diff(s1,s2):
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keys = ('units','elem','pos','axes','kpoints','kweights','kaxes')
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o1 = s1.obj(keys)
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o2 = s2.obj(keys)
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return object_diff(o1,o2,full=True)
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#end def structure_diff
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def get_reference_inputs():
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from generic import obj
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if len(reference_inputs)==0:
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ref_in = obj()
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ref_in.diamond_prim = obj(
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units = 'A',
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axes = [[1.785, 1.785, 0. ],
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[0. , 1.785, 1.785],
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[1.785, 0. , 1.785]],
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elem = ['C','C'],
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pos = [[0. , 0. , 0. ],
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[0.8925, 0.8925, 0.8925]],
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)
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ref_in.diamond_conv = obj(
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units = 'A',
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axes = [[3.57, 0 , 0. ],
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[0. , 3.57, 0. ],
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[0 , 0. , 3.57]],
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elem = ['C','C','C','C','C','C','C','C'],
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pos = [[0.0000, 0.0000, 0.0000],
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[0.8925, 0.8925, 0.8925],
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[0.0000, 1.7850, 1.7850],
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[0.8925, 2.6775, 2.6775],
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[1.7850, 0.0000, 1.7850],
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[2.6775, 0.8925, 2.6775],
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[1.7850, 1.7850, 0.0000],
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[2.6775, 2.6775, 0.8925]],
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)
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ref_in.wurtzite_prim = obj(
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units = 'A',
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axes = [[ 3.350, 0.00000000, 0.00],
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[-1.675, 2.90118510, 0.00],
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[ 0.000, 0.00000000, 5.22]],
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elem = ['Zn','O','Zn','O'],
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pos = [[0.00000000e+00, 0.00000000e+00, 3.26250000e+00],
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[0.00000000e+00, 0.00000000e+00, 0.00000000e+00],
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[1.67500000e+00, 9.67061701e-01, 6.52500000e-01],
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[1.67500000e+00, 9.67061701e-01, 2.61000000e+00]],
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)
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ref_in.oxygen_prim = obj(
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units = 'A',
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axes = [[ 2.70150000e+00, -1.71450000e+00, 0.00000000e+00],
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[ 2.70150000e+00, 1.71450000e+00, 0.00000000e+00],
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[-3.43801471e+00, 0.00000000e+00, 3.74799291e+00]],
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elem = ['O','O'],
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pos = [[ 0., 0., 0.575],
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[ 0., 0., -0.575]],
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)
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ref_in.CuO_prim = obj(
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units = 'A',
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axes = [[ 2.34150000e+00, -1.71100000e+00, 0.00000000e+00],
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[ 2.34150000e+00, 1.71100000e+00, 0.00000000e+00],
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[-8.49894838e-01, 0.00000000e+00, 5.05708046e+00]],
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elem = ['Cu','O','Cu','O'],
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pos = [[ 1.17075 , 0.8555 , 0. ],
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[-0.21247371, 1.430396, 1.26427011],
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[ 0.74580258, 2.5665 , 2.52854023],
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[ 1.70407887, 0.280604, 3.79281034]],
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)
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ref_in.Ca2CuO3_prim = obj(
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units = 'A',
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axes = [[ 1.885, 1.625, -6.115],
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[-1.885, 1.625, 6.115],
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[ 1.885, -1.625, 6.115]],
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elem = ['Cu','O','O','O','Ca','Ca'],
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pos = [[0.000, 0.000, 0.000],
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[1.885, 0.000, 0.000],
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[0.000, 0.000, 1.960],
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[0.000, 0.000, 10.270],
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[0.000, 0.000, 4.290],
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[0.000, 0.000, 7.940]],
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)
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ref_in.La2CuO4_prim = obj(
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units = 'A',
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axes = [[ 1.9045, 1.9045, -6.5845],
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[-1.9045, 1.9045, 6.5845],
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[ 1.9045, -1.9045, 6.5845]],
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elem = ['Cu','O','O','O','O','La','La'],
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pos = [[ 0. , 0. , 0. ],
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[ 0.95225 , 0.95225 , -3.29225 ],
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[-0.95225 , 0.95225 , 3.29225 ],
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[ 0.346619, -0.346619, 1.198379],
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[-0.346619, 0.346619, -1.198379],
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[ 0.689429, -0.689429, 2.383589],
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[-0.689429, 0.689429, -2.383589]],
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)
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ref_in.graphene_prim = obj(
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units = 'A',
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axes = [[ 2.462, 0.00000000, 0.00],
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[-1.231, 2.13215454, 0.00],
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[ 0.000, 0.00000000, 15.00]],
|
||||
elem = ['C','C'],
|
||||
pos = [[0. , 0. , 0. ],
|
||||
[1.231, 0.71071818, 0. ]],
|
||||
)
|
||||
for k,v in ref_in.items():
|
||||
reference_inputs[k] = v
|
||||
#end for
|
||||
#end if
|
||||
return obj(reference_inputs)
|
||||
#end def get_reference_inputs
|
||||
|
||||
|
||||
def get_reference_structures():
|
||||
from generic import obj
|
||||
from structure import Structure
|
||||
if len(reference_structures)==0:
|
||||
ref_in = get_reference_inputs()
|
||||
ref = reference_structures
|
||||
for name,inputs in ref_in.items():
|
||||
ref[name] = Structure(**inputs)
|
||||
#end for
|
||||
#end if
|
||||
return obj(reference_structures)
|
||||
#end def get_reference_structures
|
||||
|
||||
|
||||
def get_generated_structures():
|
||||
from generic import obj
|
||||
from structure import generate_structure
|
||||
if len(generated_structures)==0:
|
||||
ref_in = get_reference_inputs()
|
||||
gen = generated_structures
|
||||
for name,inputs in ref_in.iteritems():
|
||||
gen[name] = generate_structure(**inputs)
|
||||
#end for
|
||||
#end if
|
||||
return obj(generated_structures)
|
||||
#end def get_generated_structures
|
||||
|
||||
|
||||
def get_crystal_structures():
|
||||
from generic import obj
|
||||
from structure import Crystal,generate_structure
|
||||
if len(crystal_structures)==0:
|
||||
crys = crystal_structures
|
||||
for (latt,cell),inputs in Crystal.known_crystals.iteritems():
|
||||
s = generate_structure(structure=latt,cell=cell)
|
||||
crys[latt+'_'+cell] = s
|
||||
#end for
|
||||
#end if
|
||||
return obj(crystal_structures)
|
||||
#end def get_crystal_structures
|
||||
|
||||
|
||||
|
||||
def test_import():
|
||||
from structure import Structure,Crystal
|
||||
from structure import generate_structure
|
||||
from structure import read_structure
|
||||
#end def test_import
|
||||
|
||||
|
||||
|
||||
def test_empty_init():
|
||||
from structure import Structure
|
||||
from structure import generate_structure
|
||||
s1 = Structure()
|
||||
s2 = generate_structure('empty')
|
||||
assert(object_eq(s1,s2))
|
||||
#end def test_empty_init
|
||||
|
||||
|
||||
|
||||
def test_reference_inputs():
|
||||
from generic import obj
|
||||
ref_in = get_reference_inputs()
|
||||
assert(len(ref_in)>0)
|
||||
#end def test_reference_inputs
|
||||
|
||||
|
||||
|
||||
def test_direct_init():
|
||||
ref = get_reference_structures()
|
||||
assert(len(ref)>0)
|
||||
#end def test_direct_init
|
||||
|
||||
|
||||
|
||||
def test_generate_init():
|
||||
ref = get_reference_structures()
|
||||
gen = get_generated_structures()
|
||||
assert(len(gen)>0)
|
||||
|
||||
for name,s in ref.items():
|
||||
assert(structure_same(s,gen[name]))
|
||||
#end for
|
||||
#end def test_generate_init
|
||||
|
||||
|
||||
|
||||
def test_crystal_init():
|
||||
ref = get_reference_structures()
|
||||
crys = get_crystal_structures()
|
||||
assert(len(crys)>0)
|
||||
|
||||
for name,s in ref.items():
|
||||
assert(structure_same(s,crys[name]))
|
||||
#end for
|
||||
#end def test_crystal_init
|
||||
|
||||
|
||||
|
||||
def test_diagonal_tiling():
|
||||
ref = get_reference_structures()
|
||||
diag_tilings = [
|
||||
(1, 1, 1),
|
||||
(1, 2, 3),
|
||||
(1, 2, 4),
|
||||
(1, 3, 1),
|
||||
(1, 3, 2),
|
||||
(1, 3, 3),
|
||||
(1, 5, 3),
|
||||
(1, 5, 5),
|
||||
(1, 5, 6),
|
||||
(2, 1, 2),
|
||||
(2, 1, 3),
|
||||
(2, 2, 2),
|
||||
(2, 3, 1),
|
||||
(2, 3, 2),
|
||||
(2, 3, 3),
|
||||
(2, 4, 4),
|
||||
(2, 5, 1),
|
||||
(2, 5, 2),
|
||||
(2, 5, 3),
|
||||
(3, 1, 1),
|
||||
(3, 1, 2),
|
||||
(3, 1, 3),
|
||||
(3, 2, 1),
|
||||
(3, 2, 3),
|
||||
(3, 3, 6),
|
||||
(4, 6, 4),
|
||||
(5, 5, 1),
|
||||
(5, 5, 5),
|
||||
(6, 2, 6),
|
||||
(6, 3, 1),
|
||||
(6, 3, 6),
|
||||
(6, 4, 6),
|
||||
(6, 6, 4),
|
||||
]
|
||||
for name,s in ref.items():
|
||||
for tvec in diag_tilings:
|
||||
st = s.tile(tvec)
|
||||
st.check_tiling()
|
||||
#end for
|
||||
#end for
|
||||
#end test diagonal_tiling
|
||||
|
||||
|
||||
|
||||
def test_matrix_tiling():
|
||||
ref = get_reference_structures()
|
||||
matrix_tilings = [
|
||||
(-3,-2, 0,-2,-2,-3, 3, 2,-1),
|
||||
(-3,-1, 3, 0, 1, 1,-3, 3,-3),
|
||||
(-3, 0,-2,-3, 0, 3, 2,-3, 0),
|
||||
(-3, 1, 0,-3, 3,-3, 0,-2, 1),
|
||||
(-2,-1, 2, 3,-3,-3,-2, 2,-2),
|
||||
(-2, 0, 3,-2, 1,-1,-3, 0, 1),
|
||||
(-2, 1,-3,-3, 0, 3, 2, 0, 3),
|
||||
(-2, 2,-3,-1, 0, 1,-1,-2, 3),
|
||||
(-1, 3, 2,-3, 2,-2, 3,-3,-1),
|
||||
(-1, 3, 3,-3, 3, 0,-3,-1, 1),
|
||||
( 0,-1,-2, 2, 3, 1, 3,-2, 0),
|
||||
( 0, 1, 3,-2, 3, 1, 2, 1, 2),
|
||||
( 0, 3,-1,-1,-1, 2, 2, 3, 2),
|
||||
( 1,-3,-3,-3, 3, 0,-2, 2,-2),
|
||||
( 1,-2, 2, 1, 1, 1, 3, 2,-1),
|
||||
( 1, 0, 1,-3, 2, 1, 1, 2,-2),
|
||||
( 1, 2, 1,-2, 1,-1,-2, 3, 2),
|
||||
( 1, 2, 1, 2, 1,-1, 3, 2, 2),
|
||||
( 1, 2, 2,-2, 1, 0, 1, 0,-1),
|
||||
( 1, 2, 2, 1, 0, 1,-3, 0,-2),
|
||||
( 1, 3,-1, 0, 1,-2, 1, 0, 2),
|
||||
( 1, 3, 0,-1, 0,-3, 2, 0, 2),
|
||||
( 1, 3, 0, 0,-2,-2,-1,-1, 1),
|
||||
( 1, 3, 1,-3, 2, 0, 0, 0, 2),
|
||||
( 2,-3, 0, 2, 2,-3,-1,-2, 0),
|
||||
( 2,-2, 1, 3, 3,-2,-2, 1,-3),
|
||||
( 2,-1, 2,-1, 0,-3, 2, 0, 1),
|
||||
( 2,-1, 2, 0,-2, 0,-2, 0, 0),
|
||||
( 2,-1, 3, 2, 1, 2, 1,-1,-3),
|
||||
( 2, 1, 2, 0,-3,-2,-2,-3,-1),
|
||||
( 2, 2, 1,-3,-2,-3, 2,-1,-2),
|
||||
( 2, 3,-3, 1, 3, 1, 2,-2,-1),
|
||||
( 3,-3, 0, 1,-2, 3, 2, 1, 1),
|
||||
( 3,-2, 3, 3,-3,-3, 0, 0,-1),
|
||||
( 3,-1, 2,-3, 2,-2, 3, 2,-1),
|
||||
( 3, 0,-3, 0, 2,-1, 3,-2,-1),
|
||||
( 3, 0, 2, 3,-2,-3,-3,-2, 1),
|
||||
( 3, 1, 1,-2,-1,-3, 3, 1, 0),
|
||||
( 3, 2,-3,-2, 2, 1, 1, 0,-1),
|
||||
( 3, 2,-2,-1,-3,-1, 3, 3, 2),
|
||||
( 3, 2, 3,-1, 2, 2, 0,-1, 0),
|
||||
( 3, 3,-1, 0,-3, 2,-3,-1, 0),
|
||||
( 3, 3, 1,-3,-2,-3, 2,-3, 3),
|
||||
( 3, 3, 1, 1,-2, 2, 2,-2, 0),
|
||||
]
|
||||
#for name in sorted(ref.keys()):
|
||||
for name in ['diamond_prim']:
|
||||
s = ref[name]
|
||||
npass = 0
|
||||
for tmat in matrix_tilings:
|
||||
tmat = np.array(tmat,dtype=int)
|
||||
tmat.shape = 3,3
|
||||
st = s.tile(tmat)
|
||||
st.check_tiling()
|
||||
#end for
|
||||
#end for
|
||||
#end def test_matrix_tiling
|
||||
|
||||
|
||||
|
||||
def test_count_kshells():
|
||||
from test_physical_system import example_structure_h4
|
||||
|
|
@ -9,7 +345,7 @@ def test_count_kshells():
|
|||
kf = 1.465
|
||||
kcut = 5*kf
|
||||
nksh = s1.count_kshells(kcut)
|
||||
assert nksh == 13
|
||||
assert(nksh==13)
|
||||
#end def test_count_kshells
|
||||
|
||||
|
||||
|
|
@ -23,8 +359,3 @@ def test_rinscribe():
|
|||
ri = s.rinscribe()
|
||||
assert(value_eq(float(ri),4.2643090882345795))
|
||||
#end def test_rinscribe
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
test_count_kshells()
|
||||
# end __main__
|
||||
|
|
|
|||
Loading…
Reference in New Issue